Chem
J-GLOBAL ID：200907093118539689   Nikkaji number：J1.258.779A

S-4048

S-4048
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C32H30ClN3O7
Molecular formula furigana： C32-H30-CL-N3-O7
Molecular weight： 604.060
InChI： InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)/t21-,23+,26+,27+,29+,32-/m0/s1
InChI key： MYXPHMOLFCUDIL-WXOOLSSOSA-N
SMILES： O[C@@H]1C[C@@](C[C@@H](OC(=O)C=C(c2ccccc2)n2cnc3ncccc23)[C@@H]1O)(OC[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C(=O)O
Systematic name  (3)：
  • (1S)-1α-[[(1R)-2β-(4-クロロフェニル)シクロプロパン-1β-イル]メトキシ]-3β-[[3-(1H-イミダゾ[4,5-b]ピリジン-1-イル)-3-フェニルアクリロイル]オキシ]-4α,5α-ジヒドロキシシクロヘキサンカルボン酸
  • (1S,3R,4R,5R)-1-{[(1R,2S)-2-(4-クロロフェニル)シクロプロピル]メトキシ}-3,4-ジヒドロキシ-5-[(3-{1H-イミダゾ[4,5-b]ピリジン-1-イル}-3-フェニルプロパ-2-エノイル)オキシ]シクロヘキサン-1-カルボン酸
  • (1S,3R,4R,5R)-1-{[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1H-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid
Other name (2)：
  • (1S)-1α-[[(1R)-2β-(4-Chlorophenyl)cyclopropane-1β-yl]methoxy]-3β-[[3-(1H-imidazo[4,5-b]pyridine-1-yl)-3-phenylacryloyl]oxy]-4α,5α-dihydroxycyclohexanecarboxylic acid
  • S-4048
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